[P2-61] A Coarse-Grained Model for Competitive Adsorption on the Surface of Inorganic Nanomaterials
The increased use of nanoparticles (NP) and nanomaterials is pushing scientific research into trying to understand the mechanisms governing interactions between biomolecules and inorganic materials. It is known that, once a NP is in contact with a biological medium, a protein corona forms on its surface, and that the nature of the corona is what regulates the interaction between the NP and the other biomolecules.
In this work we propose a method to coarse grain the interactions of inorganic nanomaterials in contact with biological fluids of arbitrary composition. Biomolecules (lipids, proteins and carbohydrates) are coarse grained by mapping their main chemical fragments onto single beads, and their interaction with the NP surface is described a potential of mean force from atomistic simulations [2]. The NP is represented by a two-layer model where the surface interacts with the molecule beads by using the beads PMF with a slab of the material, corrected by a geometric factor, while the core interacts with via van der Waals forces calculated using Lifshitz theory. This model can describe the kinetics of competitive adsorption of biomolecules on the surface of a NP.
We have studied the kinetics of adsorption and the corona composition of Au NPs in a biological environment with the typical composition of lung lining fluid and blood plasma. This methodology can then be combined with adverse outcome pathway analysis to build mechanism-based predictive schemes for toxicity assessments.
Funding: H2020 grant SmartNanotox, contract No. 686098
[1] M. Rahman, S. Laurent, N. Tawil, L. Yahia, and M. Mahmoudi, Protein-Nanoparticle Interactions, volume 15 of Springer Series in Biophysics. Springer-Verlag, 2013
[2] E. Brandt and A. P. Lyubartsev. Molecular dynamics simulations of adsorption of amino acid side chain analogues and a titanium binding peptide on the TiO2 (100) surface. J. Phys. Chem. C, 119:18126, 2015.
In this work we propose a method to coarse grain the interactions of inorganic nanomaterials in contact with biological fluids of arbitrary composition. Biomolecules (lipids, proteins and carbohydrates) are coarse grained by mapping their main chemical fragments onto single beads, and their interaction with the NP surface is described a potential of mean force from atomistic simulations [2]. The NP is represented by a two-layer model where the surface interacts with the molecule beads by using the beads PMF with a slab of the material, corrected by a geometric factor, while the core interacts with via van der Waals forces calculated using Lifshitz theory. This model can describe the kinetics of competitive adsorption of biomolecules on the surface of a NP.
We have studied the kinetics of adsorption and the corona composition of Au NPs in a biological environment with the typical composition of lung lining fluid and blood plasma. This methodology can then be combined with adverse outcome pathway analysis to build mechanism-based predictive schemes for toxicity assessments.
Funding: H2020 grant SmartNanotox, contract No. 686098
[1] M. Rahman, S. Laurent, N. Tawil, L. Yahia, and M. Mahmoudi, Protein-Nanoparticle Interactions, volume 15 of Springer Series in Biophysics. Springer-Verlag, 2013
[2] E. Brandt and A. P. Lyubartsev. Molecular dynamics simulations of adsorption of amino acid side chain analogues and a titanium binding peptide on the TiO2 (100) surface. J. Phys. Chem. C, 119:18126, 2015.